RESUMEN
Coronavirus disease-19 (COVID-19) are deadly and infectious disease that impacts individuals in a variety of ways. Scientists have stepped up their attempts to find an antiviral drug that targets the spike protein (S) of Angiotensin converting enzyme 2 (ACE2) (receptor protein) as a viable therapeutic target for coronavirus. The most recent study examines the potential antagonistic effects of 17 phytochemicals present in the plant extraction of Euphorbia neriifolia on the anti-SARS-CoV-2 ACE2 protein. Computational techniques like molecular docking, absorption, distribution, metabolism, excretion, and toxicity (ADMET) investigations, and molecular dynamics (MD) simulation analysis were used to investigate the actions of these phytochemicals. The results of molecular docking studies showed that the control ligand (2-acetamido-2-deoxy-ß-D-glucopyranose) had a binding potential of -6.2 kcal/mol, but the binding potentials of delphin, ß-amyrin, and tulipanin are greater at -10.4, 10.0, and -9.6 kcal/mol. To verify their drug-likeness, the discovered hits were put via Lipinski filters and ADMET analysis. According to MD simulations of the complex run for 100 numbers, delphin binds to the SARS-CoV-2 ACE2 receptor's active region with good stability. In root-mean-square deviation (RMSD) and root mean square fluctuation (RMSF) calculations, delphinan, ß-amyrin, and tulipanin showed reduced variance with the receptor binding domain subunit 1(RBD S1) ACE2 protein complex. The solvent accessible surface area (SASA), radius of gyration (Rg), molecular surface area (MolSA), and polar surface area (PSA) validation results for these three compounds were likewise encouraging. The convenient binding energies across the 100 numbers binding period were discovered by using molecular mechanics of generalized born and surface (MM/GBSA) to estimate the ligand-binding free energies to the protein receptor. All things considered, the information points to a greater likelihood of chemicals found in Euphorbia neriifolia binding to the SARS-CoV-2 ACE2 active site. To determine these lead compounds' anti-SARS-CoV-2 potential, in vitro and in vivo studies should be conducted. How to cite this article: Islam MN, Pramanik MEA, Hossain MA, et al. Identification of Leading Compounds from Euphorbia Neriifolia (Dudsor) Extracts as a Potential Inhibitor of SARS-CoV-2 ACE2-RBDS1 Receptor Complex: An Insight from Molecular Docking ADMET Profiling and MD-simulation Studies. Euroasian J Hepato-Gastroenterol 2023;13(2):89-107.
RESUMEN
Coronavirus disease-2019 (COVID-19) has shattered the public health delivery system of most of the countries of the world. COVID-19 displays variable clinical presentations. The severe COVID-19 represents a fulminant pathological condition and most of the patients run a downhill course if extensive medical measures are not adopted. The major challenges about COVID-19 are related to develop strategies to manage huge populations of mild and moderate cases of COVID-19 with two realistic purposes: (1) early negativity of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus and (2) arrest of progression of moderate COVID-19 patients from developing severe complications. Although several medications have been repurposed for these purposes, none of these have passed the test of time in global perspective. Thus, there remains a pressing need to develop new and novel innovative management strategies for these patients as new variants of SARS-CoV-2 have been destroying the normal public health delivery system of different countries from time to time. The study presented here has checked the safety and efficacy of a herbal medication, leaves of Euphorbia neriifolia Linn (E. neriifolia), in mild and moderate COVID-19 patients. Sixty patients (30 mild COVID-19 and 30 moderate COVID-19) were enrolled in the study. Fifteen mild COVID-19 patients received standard of care (SOC) management, and the remaining 15 patients received SOC plus E. neriifolia. The moderate COVID-19 patients similarly received either SOC (N = 15) or SOC plus E. neriifolia (N = 15). Although there were marked diversity regarding biochemical parameters of these patients at entry, the moderate COVID-19 patients receiving E. neriifolia showed decrease in C-reactive protein and D-dimer and increase in oxygen saturation 7 days after trial commencement. However, these improvements were not detected in moderate COVID-19 patients receiving SOC. Hospital staying was significantly lower in both mild and moderate COVID-19 patients receiving SOC plus E. neriifolia than those receiving only SOC. Taken together, it may be proposed that usage of E. neriifolia may have beneficial effects regarding management for COVID-19 patients, especially for those in developing and resource-constrained countries, although a conclusive statement may not be given due to small sample size. This herbal medication is also pertinent in the context of emergence of OMICRON variant of COVID-19 as the overload of SARS-CoV-2-infecetd patients may be addressed considerably by this medication without hospitalization, if proper communication between patients and physicians can be ensured. How to cite this article: Pramanik MEA, Miah MMZ, Ahmed I, et al. Euphorbia neriifolia Leaf Juice on Mild and Moderate COVID-19 Patients: Implications in OMICRON Era. Euroasian J Hepato-Gastroenterol 2022;12(1):10-18.